2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(6-methylpyridazin-3-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 332516
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(c2nnc(cc2)C)CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1ccc(nn1)C
• InChI: InChI=1S/C20H28N4O3/c1-15-4-5-20(22-21-15)24-8-7-23(17(14-24)6-9-25)13-16-10-18(26-2)12-19(11-16)27-3/h4-5,10-12,17,25H,6-9,13-14H2,1-3H3
• InChIKey: ZVSJOOUXPZJVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(6-methylpyridazin-3-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(6-methylpyridazin-3-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(6-methyl-3-pyridazinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3753015
• LogD (pH = 7.4): 1.0994364
• Log P: 1.29555
• 摩尔折射率: 107.515 cm^3
• 极化性: 40.386364 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.64
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7